Information card for entry 7132572

Structure parameters

• Formula: C23 H25 N O4 S
• Calculated formula: C23 H25 N O4 S
• SMILES: c12ccccc1C1=C[C@@H]([C@H]3[C@@](C)(N1S2(=O)=O)O[C@@H](CC3)C)c1ccc(cc1)OC.c12ccccc1C1=C[C@H]([C@@H]3[C@](C)(N1S2(=O)=O)O[C@H](CC3)C)c1ccc(cc1)OC
• Title of publication: Divergent access to polycyclic spiro- and fused-<i>N</i>,O-ketals through Bi(OTf)₃-catalyzed [4+2]-annulation of cyclic <i>N</i>-sulfonyl ketimines and alkynols.
• Authors of publication: Nakate, Ashwini K.; Kataria, Priyanka; Sambherao, Pooja I.; Krishna, Gamidi Rama; Kontham, Ravindar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 9
• Pages of publication: 1144 - 1147
• a: 10.2361 ± 0.0015 Å
• b: 18.336 ± 0.003 Å
• c: 10.7234 ± 0.0018 Å
• α: 90°
• β: 98.878 ± 0.007°
• γ: 90°
• Cell volume: 1988.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No